An approach to reaction path branching using valley–ridge inflection points of potential-energy surfaces

Parameterization of NDDO wavefunctions u

Parameterization of NDDO wavefunctions using genetic algorithms. An evolutionary approach to parameterizing potential energy surfaces and direct dynamics calculations for organic reactions

✍ Ivan Rossi; Donald G. Truhlar 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 462 KB

We used a genetic algorithm to fit a set of energy differences obtained by neglect-of-diatomic-differential-overlap (NDDO) molecular orbital theory to reference ab initio data, yielding a set of specific reaction parameters (SRP) for the reaction CI + CH 4. Only a small number ab initio points along